{
  "schema": "dia-health-one.nnc2215-forcefield-label-coverage.v1",
  "scope": "OpenFF Sage 2.3.0 chemical-perception label coverage only",
  "inputs": {
    "full_conjugate_graph": {
      "path": "data/nnc2215-full-conjugate-graph.json",
      "sha256": "fb9feaed3537196515c62656d890c0e92b42c9b7da15955dd516b1d82dd178dc"
    },
    "roof_mapped_smiles": {
      "path": "structures/nnc2215-roof-propyl-azide.smi",
      "sha256": "ed4340362d1436fc7518bfc577d6d23ac4b8434d3b60f40492b2bb36fd394325"
    },
    "roof_atom_map_legend": {
      "path": "data/nnc2215-roof-macrocycle-atom-map.json",
      "sha256": "48f716a63696d01f89339d0e6da009d9794ffd03e8349dc9a3fd471248e75ec8"
    },
    "environment_lock": {
      "path": "pag-chemistry-environment-macos-arm64.lock.txt",
      "sha256": "608d83e646a04e939b5b6b38619337b2822966113beb60c8368f90ecba803d6d"
    },
    "audit_script_sha256": "71bcc09825f60ac6aa22dc855e2993a6cda2c8356a66d482d4d8a83d4c339550"
  },
  "software": {
    "python_version": "3.12.15",
    "locked_package_versions": {
      "openff-toolkit": "0.19.0",
      "openff-interchange": "0.5.5",
      "openff-units": "0.4.0",
      "openff-forcefields": "2026.09.0",
      "openmm": "8.6.1",
      "rdkit": "2026.03.1"
    },
    "sage_force_field": "openff-2.3.0.offxml"
  },
  "full_neutral_constitutional_graph": {
    "formula": "C325H461N79O97S6",
    "heavy_atom_count": 507,
    "atom_count_after_hydrogen_materialization": 968,
    "formal_charge": 0,
    "sage_label_counts": {
      "Constraints": 461,
      "Bonds": 988,
      "Angles": 1753,
      "ProperTorsions": 2569,
      "ImproperTorsions": 225,
      "vdW": 968,
      "Electrostatics": 0
    },
    "topology_expected_label_counts": {
      "Constraints": 461,
      "Bonds": 988,
      "Angles": 1753,
      "ProperTorsions": 2569,
      "vdW": 968
    },
    "label_coverage": "pass_for_topology_derived_categories",
    "improper_torsion_completeness_independently_checked": false,
    "coordinates_present": false,
    "stereochemistry_fully_specified": false
  },
  "roof_macrocycle_fragment_carboxyl_states": {
    "oxygen_map_ids_tested": [
      54,
      62,
      70
    ],
    "state_count": 8,
    "states": [
      {
        "deprotonated_acid_oxygen_map_ids": [],
        "formula_before_hydrogen_materialization": "C56H63N15O12",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 146,
        "formal_charge": 0,
        "sage_label_counts": {
          "Constraints": 63,
          "Bonds": 152,
          "Angles": 260,
          "ProperTorsions": 367,
          "ImproperTorsions": 51,
          "vdW": 146,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 63,
          "Bonds": 152,
          "Angles": 260,
          "ProperTorsions": 367,
          "vdW": 146
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          54
        ],
        "formula_before_hydrogen_materialization": "C56H62N15O12-",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 145,
        "formal_charge": -1,
        "sage_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "ImproperTorsions": 51,
          "vdW": 145,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "vdW": 145
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          62
        ],
        "formula_before_hydrogen_materialization": "C56H62N15O12-",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 145,
        "formal_charge": -1,
        "sage_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "ImproperTorsions": 51,
          "vdW": 145,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "vdW": 145
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          54,
          62
        ],
        "formula_before_hydrogen_materialization": "C56H61N15O12-2",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 144,
        "formal_charge": -2,
        "sage_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "ImproperTorsions": 51,
          "vdW": 144,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "vdW": 144
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          70
        ],
        "formula_before_hydrogen_materialization": "C56H62N15O12-",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 145,
        "formal_charge": -1,
        "sage_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "ImproperTorsions": 51,
          "vdW": 145,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 62,
          "Bonds": 151,
          "Angles": 259,
          "ProperTorsions": 365,
          "vdW": 145
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          54,
          70
        ],
        "formula_before_hydrogen_materialization": "C56H61N15O12-2",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 144,
        "formal_charge": -2,
        "sage_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "ImproperTorsions": 51,
          "vdW": 144,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "vdW": 144
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          62,
          70
        ],
        "formula_before_hydrogen_materialization": "C56H61N15O12-2",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 144,
        "formal_charge": -2,
        "sage_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "ImproperTorsions": 51,
          "vdW": 144,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 61,
          "Bonds": 150,
          "Angles": 258,
          "ProperTorsions": 363,
          "vdW": 144
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      },
      {
        "deprotonated_acid_oxygen_map_ids": [
          54,
          62,
          70
        ],
        "formula_before_hydrogen_materialization": "C56H60N15O12-3",
        "heavy_atom_count": 83,
        "atom_count_after_hydrogen_materialization": 143,
        "formal_charge": -3,
        "sage_label_counts": {
          "Constraints": 60,
          "Bonds": 149,
          "Angles": 257,
          "ProperTorsions": 361,
          "ImproperTorsions": 51,
          "vdW": 143,
          "Electrostatics": 0
        },
        "topology_expected_label_counts": {
          "Constraints": 60,
          "Bonds": 149,
          "Angles": 257,
          "ProperTorsions": 361,
          "vdW": 143
        },
        "label_coverage": "pass_for_topology_derived_categories",
        "improper_torsion_completeness_independently_checked": false
      }
    ],
    "interpretation": "All eight combinations match topology-derived expected counts for constraints, bonds, angles, proper torsions, and vdW; improper-torsion counts are reported but their completeness is not independently derived. No pKa weighting or dominant-state inference was performed."
  },
  "not_established": [
    "partial atomic charges or electrostatic validation",
    "validated parameters or transferability for the insulin–conjugate hybrid",
    "compatibility of Sage conjugate parameters with the protein force-field files",
    "completeness of improper-torsion labels beyond the returned counts",
    "complete stereochemistry, protonation, or experimental atom mapping",
    "3D coordinates, geometry quality, minimization, or an OpenMM System",
    "molecular dynamics, binding pose, affinity, or free energy",
    "pharmacological efficacy or clinical safety"
  ],
  "assessment": {
    "status": "SAGE_LABELS_MATCH_TOPOLOGY_COUNTS; IMPROPER_COMPLETENESS_NOT_INDEPENDENTLY_CHECKED",
    "topology_derived_categories_match_expected_counts": true,
    "improper_torsion_completeness_independently_checked": false,
    "partial_charges_assigned": false,
    "coordinates_created": false,
    "openmm_system_created": false,
    "molecular_dynamics_run": false,
    "validated_hybrid_force_field": false,
    "clinical_use": false
  }
}